[
  {
    "molid": "mol16766",
    "smiles": "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1",
        "std_free_energy": -9.361939430236816,
        "relative_population": 0.5433569216196977
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1",
        "std_free_energy": -9.16202163696289,
        "relative_population": 0.4448995938636099
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1",
        "std_free_energy": -10.704005241394043,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]